| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA298801
Max Phase: Preclinical
Molecular Formula: C24H28O9
Molecular Weight: 460.48
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Bipinnatin-F
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C(C)[C@H]1C[C@H](OC(C)=O)[C@@]23O[C@@H]2[C@@H](C[C@]2(C)O[C@H]2c2cc(C)c(o2)[C@@H]1OC(C)=O)OC3=O
Standard InChI: InChI=1S/C24H28O9/c1-10(2)14-8-17(28-12(4)25)24-21(33-24)16(31-22(24)27)9-23(6)20(32-23)15-7-11(3)18(30-15)19(14)29-13(5)26/h7,14,16-17,19-21H,1,8-9H2,2-6H3/t14-,16-,17+,19-,20+,21-,23+,24-/m1/s1
Standard InChI Key: MFRKHEQNZYVKBU-CHICZLJJSA-N
Associated Targets(non-human)
Acetylcholine receptor 120 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 460.48 | Molecular Weight (Monoisotopic): 460.1733 | AlogP: 3.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 117.10 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.97 | CX LogD: 1.97 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.29 | Np Likeness Score: 2.93 |
References
| 1. Abramson SN, Trischman JA, Tapiolas DM, Harold EE, Fenical W, Taylor P.. (1991) Structure/activity and molecular modeling studies of the lophotoxin family of irreversible nicotinic receptor antagonists., 34 (6): [PMID:1676426] [10.1021/jm00110a007] |
Source
Source(1):